Density functional study of the electronic structure of dye-functionalized fullerenes and their model donor-acceptor complexes containing P3HT

Baruah, Tunna; Garnica, Amanda; Paggen, Marina; Basurto, Luis; Zope, Rajendra R.

doi:10.1063/1.4944469

Density functional study of the electronic structure of dye-functionalized fullerenes and their model donor-acceptor complexes containing P3HT

Journal Article · Fri Apr 08 00:00:00 EDT 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4944469· OSTI ID:1469583

Baruah, Tunna ^[1]; Garnica, Amanda ^[2]; Paggen, Marina ^[2]; Basurto, Luis ^[2]; Zope, Rajendra R. ^[2]

Univ. of Texas, El Paso, TX (United States). Dept. of Physics; University of Texas at El Paso
Univ. of Texas, El Paso, TX (United States). Dept. of Physics

Here, we study the electronic structure of C₆₀ fullerenes functionalized with a thiophene-diketopyrrolopyrrole-thiophene based chromophore using density functional theory combined with large polarized basis sets. As the attached chromophore has electron donor character, the functionalization of the fullerene leads to a donor-acceptor (DA) system. We examine in detail the effect of the linker and the addition site on the electronic structure of the functionalized fullerenes. We further study the electronic structure of these DA complexes with a focus on the charge transfer excitations. Finally, we examine the interface of the functionalized fullerenes with the widely used poly(3-hexylthiophene-2,5-diyl) (P3HT) donor. Our results show that all functionalized fullerenes with an exception of the C₆₀-pyrrolidine [6,6], where the pyrrolidine is attached at a [6,6] site, have larger electron affinities relative to the pristine C₆₀ fullerene. We also estimate the quasi-particle gap, lowest charge transfer excitation energy, and the exciton binding energies of the functionalized fullerene-P3MT model systems. Results show that the exciton binding energies in these model complexes are slightly smaller compared to a similarly prepared phenyl-C₆₁-butyric acid methyl ester (PCBM)-P3MT complex.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of Texas, El Paso, TX (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation (NSF)

Contributing Organization:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Grant/Contract Number:: SC0006818; SC0002168

OSTI ID:: 1469583

Alternate ID(s):: OSTI ID: 1246532
OSTI ID: 22657907

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 14 Vol. 144; ISSN JCPSA6; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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